2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate

C14H14ClF3O4S — CID 87943743

IUPAC2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate
SMILESFC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H14F3S.ClHO4/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10;2-1(3,4)5/h3-4,7-10H,1-2,5-6H2;(H,2,3,4,5)/q+1;/p-1
InChIKeySOZPJICEWKUOSD-UHFFFAOYSA-M
MW370.78 g/mol
LogP0.97
Rot. Bonds1

About 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate

2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate (PubChem CID 87943743) has the molecular formula C14H14ClF3O4S and a molecular weight of 370.78 g/mol. Its IUPAC name is 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate.

Molecular Properties

Compound Name2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate
PubChem CID87943743
Molecular FormulaC14H14ClF3O4S
Molecular Weight370.78 g/mol
Exact Mass370.03
IUPAC Name2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate
SMILESFC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C14H14F3S.ClHO4/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10;2-1(3,4)5/h3-4,7-10H,1-2,5-6H2;(H,2,3,4,5)/q+1;/p-1
InChIKeySOZPJICEWKUOSD-UHFFFAOYSA-M
XLogP0.97
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.78
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate?
The IUPAC name of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate (CID 87943743) is 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate.
What is the SMILES notation for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate?
The canonical SMILES for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate is FC(F)(F)[s+]1c(C2CCCC2)cc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate?
The InChIKey is SOZPJICEWKUOSD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F3S.ClHO4/c15-14(16,17)18-12-8-4-3-7-11(12)9-13(18)10-5-1-2-6-10;2-1(3,4)5/h3-4,7-10H,1-2,5-6H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate?
2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate has a molecular weight of 370.78 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-1-(trifluoromethyl)-1-benzothiophen-1-ium perchlorate is sourced from PubChem (CID 87943743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).